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	hartrees
Energy at 0K	-234.276583
Energy at 298.15K	-234.286013
Nuclear repulsion energy	213.004923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3124	18.61
2	A	3096	3045	7.03
3	A	3074	3023	27.98
4	A	3071	3021	64.12
5	A	3065	3014	2.26
6	A	3053	3002	2.32
7	A	3018	2968	20.67
8	A	2967	2918	18.68
9	A	2965	2917	32.58
10	A	2930	2882	31.07
11	A	1710	1682	1.24
12	A	1681	1653	14.32
13	A	1474	1450	9.17
14	A	1461	1437	6.24
15	A	1443	1420	10.74
16	A	1414	1390	1.76
17	A	1390	1367	2.22
18	A	1336	1314	0.54
19	A	1304	1282	1.81
20	A	1296	1274	2.94
21	A	1282	1261	3.94
22	A	1195	1175	1.14
23	A	1113	1095	4.77
24	A	1094	1076	6.45
25	A	1037	1020	0.12
26	A	1027	1010	3.85
27	A	1003	986	10.31
28	A	979	962	26.84
29	A	939	924	11.79
30	A	909	894	1.82
31	A	891	877	28.73
32	A	872	857	3.65
33	A	753	741	0.26
34	A	580	570	4.19
35	A	529	520	6.75
36	A	455	448	0.20
37	A	307	302	0.38
38	A	274	270	1.88
39	A	212	208	1.25
40	A	153	151	0.59
41	A	133	131	0.06
42	A	73	71	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.778	0.470	0.026
H2	3.030	1.253	-0.714
H3	2.699	0.949	1.017
H4	3.639	-0.225	0.050
C5	1.509	-0.243	-0.346
H6	1.504	-0.747	-1.324
C7	0.405	-0.313	0.419
H8	0.399	0.195	1.394
C9	-0.859	-1.042	0.049
H10	-0.714	-1.589	-0.904
H11	-1.066	-1.830	0.805
C12	-2.094	-0.171	-0.063
H13	-3.045	-0.717	-0.137
C14	-2.108	1.171	-0.084
H15	-3.044	1.731	-0.172
H16	-1.183	1.754	-0.023

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1065	1.1032	1.1066	1.5019	2.2197	2.5294	2.7578	3.9386	4.1589	4.5462	4.9141	5.9446	4.9369	5.9601	4.1641
H2	1.1065		1.7877	1.7712	2.1655	2.5897	3.2603	3.5336	4.5801	4.7049	5.3469	5.3579	6.4128	5.1774	6.1172	4.2989
H3	1.1032	1.7877		1.7872	2.1662	3.1280	2.6860	2.4496	4.1903	4.6669	4.6840	5.0388	6.0909	4.9365	5.9169	4.0990
H4	1.1066	1.7712	1.7872		2.1662	2.5923	3.2562	3.5325	4.5717	4.6604	5.0280	5.7338	6.7044	5.9153	6.9667	5.2127
C5	1.5019	2.1655	2.1662	2.1662		1.1007	1.3447	2.1099	2.5303	2.6581	3.2358	3.6146	4.5834	3.8925	4.9659	3.3679
H6	2.2197	2.5897	3.1280	2.5923	1.1007		2.1052	3.0818	2.7488	2.4088	3.5078	3.8553	4.7010	4.2731	5.3057	3.8948
C7	2.5294	3.2603	2.6860	3.2562	1.3447	2.1052		1.1004	1.5048	2.1515	2.1474	2.5484	3.5173	2.9613	4.0526	2.6443
H8	2.7578	3.5336	2.4496	3.5325	2.1099	3.0818	1.1004		2.2185	3.1156	2.5679	2.9106	3.8779	3.0698	4.0829	2.6354
C9	3.9386	4.5801	4.1903	4.5717	2.5303	2.7488	1.5048	2.2185		1.1094	1.1110	1.5147	2.2174	2.5438	3.5369	2.8156
H10	4.1589	4.7049	4.6669	4.6604	2.6581	2.4088	2.1515	3.1156	1.1094		1.7613	2.1502	2.6045	3.1989	4.1219	3.4895
H11	4.5462	5.3469	4.6840	5.0280	3.2358	3.5078	2.1474	2.5679	1.1110	1.7613		2.1356	2.4577	3.2982	4.1889	3.6805
C12	4.9141	5.3579	5.0388	5.7338	3.6146	3.8553	2.5484	2.9106	1.5147	2.1502	2.1356		1.0994	1.3418	2.1290	2.1302
H13	5.9446	6.4128	6.0909	6.7044	4.5834	4.7010	3.5173	3.8779	2.2174	2.6045	2.4577	1.0994		2.1082	2.4485	3.0965
C14	4.9369	5.1774	4.9365	5.9153	3.8925	4.2731	2.9613	3.0698	2.5438	3.1989	3.2982	1.3418	2.1082		1.0946	1.0955
H15	5.9601	6.1172	5.9169	6.9667	4.9659	5.3057	4.0526	4.0829	3.5369	4.1219	4.1889	2.1290	2.4485	1.0946		1.8672
H16	4.1641	4.2989	4.0990	5.2127	3.3679	3.8948	2.6443	2.6354	2.8156	3.4895	3.6805	2.1302	3.0965	1.0955	1.8672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.205	C1	C5	C7	125.299
H2	C1	H3	108.005	H2	C1	H4	106.327
H2	C1	C5	111.338	H3	C1	H4	107.957
H3	C1	C5	111.597	H4	C1	C5	111.383
C5	C7	H8	118.948	C5	C7	C9	125.151
H6	C5	C7	118.496	C7	C9	H10	109.858
C7	C9	H11	109.438	C7	C9	C12	115.127
H8	C7	C9	115.901	C9	C12	H13	115.115
C9	C12	C14	125.773	H10	C9	H11	104.981
H10	C9	C12	109.078	H11	C9	C12	107.856
C12	C14	H15	121.489	C12	C14	H16	121.530
H13	C12	C14	119.111	H15	C14	H16	116.979

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.534
2	H	0.170
3	H	0.166
4	H	0.169
5	C	-0.097
6	H	0.129
7	C	-0.091
8	H	0.132
9	C	-0.385
10	H	0.167
11	H	0.165
12	C	-0.069
13	H	0.132
14	C	-0.347
15	H	0.144
16	H	0.149

	x	y	z	Total
	0.351	-0.293	-0.027	0.458
CHELPG
AIM
ESP

	x	y	z
x	12.577	0.343	-0.798
y	0.343	9.417	0.303
z	-0.798	0.303	6.873

<r²>	236.697
(<r²>)^1/2	15.385

All results from a given calculation for C6H10 (1,4-Hexadiene, (E)-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)